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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	²A^'
1	2	no	C*V	²Σ

	hartrees
Energy at 0K	-90.463291
Energy at 298.15K	-90.463098
HF Energy	-90.463291
Nuclear repulsion energy	17.359889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	4019	3864	148.11	86.06	0.25	0.40
2	A'	1262	1213	85.67	7.24	0.38	0.55
3	A'	346	332	169.35	12.53	0.59	0.74

Atom	x (Å)	y (Å)
O1	0.050	-0.382
Be2	0.050	1.033
H3	-0.603	-1.079

	O1	Be2	H3
O1		1.4146	0.9552
Be2	1.4146		2.2105
H3	0.9552	2.2105

All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-90.462490
Energy at 298.15K
HF Energy	-90.462490
Nuclear repulsion energy	17.521374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	4124	3965	233.22
2	Σ	1322	1271	108.49
3	Π	229i	220i	151.22
3	Π	229i	220i	151.22

Number	Element	Mulliken
1	O	-0.181
2	Be	0.022
3	H	0.158

	x	y	z	Total
	-1.107	-0.762	0.000	1.344
CHELPG
AIM
ESP

	x	y	z
x	4.584	0.204	0.000
y	0.204	3.789	0.000
z	0.000	0.000	4.257

<r²>	14.309
(<r²>)^1/2	3.783